methyl N-{2-[(4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 787863
• 分子式: C14H24N4O6S
• 平均质量: 376.42856
• 单一同位素质量: 376.14165551
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CNC(=O)OC)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: COC(=O)NCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C14H24N4O6S/c1-16(2)13(20)7-17-4-5-18(12(19)6-15-14(21)24-3)11-9-25(22,23)8-10(11)17/h10-11H,4-9H2,1-3H3,(H,15,21)/t10-,11+/m1/s1
• InChIKey: YZVUKKWSMKENDD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[(4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[(4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[(4aS*,7aR*)-4-[2-(dimethylamino)-2-oxoethyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}carbamate

理论计算性质

Provided by Chembridge

• LOG S: -1.99
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: -1.48

JChem

• 摩尔折射率: 87.3789 cm^3
• 极化性: 35.311928 Å^3
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.980783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3326333
• LogD (pH = 7.4): -3.3236418
• Log P: -3.323525